Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites
Abstract
Mixed anion compounds in the Fm$$\bar{3}$$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs+. Pure anion Cs2SnX6 compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs2SnCl6 and Cs2SnBr6 and a second series from Cs2SnBr6 and Cs2SnI6. Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A2BX6 structure was identified in which the spacing of the BX6 octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs2SnCl6 to 1.35 eV in Cs2SnI6 but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.
- Authors:
-
- Univ. College London (United Kingdom)
- Univ. College London (United Kingdom); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. College London (United Kingdom). Thomas Young Center
- Imperial College, London (United Kingdom)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC); Engineering and Physical Sciences Research Council (EPSRC)
- OSTI Identifier:
- 1766470
- Grant/Contract Number:
- AC02-05CH11231; 758345; EP/L000202; EP/N01572X/1
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 22; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemical structure; anions; inorganic compounds; perovskites; halogens
Citation Formats
Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., and Palgrave, Robert G. Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites. United States: N. p., 2019.
Web. doi:10.1021/acs.chemmater.9b03267.
Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., & Palgrave, Robert G. Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites. United States. https://doi.org/10.1021/acs.chemmater.9b03267
Karim, Maham S., Ganose, Alex M., Pieters, Laura, Winnie Leung, W. W., Wade, Jessica, Zhang, Lina, Scanlon, David O., and Palgrave, Robert G. Tue .
"Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites". United States. https://doi.org/10.1021/acs.chemmater.9b03267. https://www.osti.gov/servlets/purl/1766470.
@article{osti_1766470,
title = {Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites},
author = {Karim, Maham S. and Ganose, Alex M. and Pieters, Laura and Winnie Leung, W. W. and Wade, Jessica and Zhang, Lina and Scanlon, David O. and Palgrave, Robert G.},
abstractNote = {Mixed anion compounds in the Fm$\bar{3}$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs+. Pure anion Cs2SnX6 compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs2SnCl6 and Cs2SnBr6 and a second series from Cs2SnBr6 and Cs2SnI6. Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A2BX6 structure was identified in which the spacing of the BX6 octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs2SnCl6 to 1.35 eV in Cs2SnI6 but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.},
doi = {10.1021/acs.chemmater.9b03267},
journal = {Chemistry of Materials},
number = 22,
volume = 31,
place = {United States},
year = {Tue Nov 05 00:00:00 EST 2019},
month = {Tue Nov 05 00:00:00 EST 2019}
}
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